Information card for entry 4347014

Structure parameters

• Formula: C38 H32 B Cl2 F4 Ir N6 O
• Calculated formula: C38 H32 B Cl2 F4 Ir N6 O
• SMILES: c1cccc2c3c(cccc3)[Ir]34(c5c(c6cccc[n]36)cccc5)([n]12)[n]1ccccc1Cn1cc(c2ccc(cc2)OC)n[n]41.C(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Luminescent Iridium(III) Cyclometalated Complexes with 1,2,3-Triazole "Click" Ligands.
• Authors of publication: Connell, Timothy U.; White, Jonathan M.; Smith, Trevor A.; Donnelly, Paul S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 2776 - 2790
• a: 13.7038 ± 0.0001 Å
• b: 15.2422 ± 0.0001 Å
• c: 17.1576 ± 0.0002 Å
• α: 90°
• β: 91.014 ± 0.001°
• γ: 90°
• Cell volume: 3583.25 ± 0.05 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No